ChemSpider 2D Image | (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-(isobutyl{[3-({[2-(2-pyridinyl)ethyl]amino}methyl)-1,2-benzoxazol-5-yl]sulfonyl}amino)-1-phenyl-2-butanyl]carbamate | C36H45N5O8S

(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-(isobutyl{[3-({[2-(2-pyridinyl)ethyl]amino}methyl)-1,2-benzoxazol-5-yl]sulfonyl}amino)-1-phenyl-2-butanyl]carbamate

  • Molecular FormulaC36H45N5O8S
  • Average mass707.836 Da
  • Monoisotopic mass707.298889 Da
  • ChemSpider ID17233472

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-(isobutyl{[3-({[2-(2-pyridinyl)ethyl]amino}methyl)-1,2-benzoxazol-5-yl]sulfonyl}amino)-1-phenyl-2-butanyl]carbamate [ACD/IUPAC Name]
(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl-[(2S,3R)-3-hydroxy-4-(isobutyl{[3-({[2-(2-pyridinyl)ethyl]amino}methyl)-1,2-benzoxazol-5-yl]sulfonyl}amino)-1-phenyl-2-butanyl]carbamat [German] [ACD/IUPAC Name]
[(2S,3R)-3-Hydroxy-4-(isobutyl{[3-({[2-(2-pyridinyl)éthyl]amino}méthyl)-1,2-benzoxazol-5-yl]sulfonyl}amino)-1-phényl-2-butanyl]carbamate de (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[(1S,2R)-2-hydroxy-3-[(2-methylpropyl)[[3-[[[2-(2-pyridinyl)ethyl]amino]methyl]-1,2-benzisoxazol-5-yl]sulfonyl]amino]-1-(phenylmethyl)propyl]-, (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan- 3-yl ester [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.643
Molar Refractivity: 187.8±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 24.21
ACD/KOC (pH 5.5): 140.81
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 427.30
ACD/KOC (pH 7.4): 2485.01
Polar Surface Area: 174 Å2
Polarizability: 74.5±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 519.3±5.0 cm3

Click to predict properties on the Chemicalize site


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